Research graph
References from Exploring chemical space for lead identification by propagating on chemical similarity network. Local targets link to admitted publications; unresolved targets remain external evidence.
10.1073/pnas.2000585117
10.1073/pnas.2000585117 · External reference
Unresolved reference
2022 · External reference
Safety screening in early drug discovery: an optimized assay panel
10.1016/j.vascn.2019.106609 · 2019 · External reference
Knime-the konstanz information miner: version 2.0 and beyond
10.1145/1656274.1656280 · 2009 · External reference
Generative chemistry: drug discovery with deep learning generative models
10.1007/s00894-021-04674-8 · 2021 · External reference
970 million druglike small molecules for virtual screening in the chemical universe database gdb-13
10.1021/ja902302h · 2009 · External reference
10.3389/fmats.2019.00110
10.3389/fmats.2019.00110 · External reference
10.1038/nrg.2017.38
10.1038/nrg.2017.38 · External reference
Pains in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging hts
10.1021/jm5019093 · 2015 · External reference
Diversity and chemical library networks of large data sets
10.1021/acs.jcim.1c01013 · 2021 · External reference
Unresolved reference
2022 · External reference
Unresolved reference
2018 · External reference
10.1093/nar/gkw1074
10.1093/nar/gkw1074 · External reference
Bindingdb in 2015: a public database for medicinal chemistry, computational chemistry and systems pharmacology
10.1093/nar/gkv1072 · 2016 · External reference
10.1038/s41570-018-0066-y
10.1038/s41570-018-0066-y · External reference
Unresolved reference
External reference
Unresolved reference
2021 · External reference
Deeppurpose: a deep learning library for drug-target interaction prediction
2020 · External reference
Unresolved reference
2020 · External reference
Drug–drug similarity measure and its applications
2021 · External reference
10.1111/j.1476-5381.2010.01127.x
10.1111/j.1476-5381.2010.01127.x · External reference
10.1021/ci049714
10.1021/ci049714 · External reference
10.1021/acs.jcim.0c00675
10.1021/acs.jcim.0c00675 · External reference
Nouvelles recherches sur la distribution florale
1908 · External reference
Mol2vec: unsupervised machine learning approach with chemical intuition
10.1021/acs.jcim.7b00616 · 2018 · External reference
Activity-relevant similarity values for fingerprints and implications for similarity searching
10.12688/f1000research.8357.1 · 2016 · External reference
10.1021/acs.analchem.0c01450
10.1021/acs.analchem.0c01450 · External reference
Unresolved reference
2018 · External reference
10.1093/nar/gkv951
10.1093/nar/gkv951 · External reference
10.1126/science.aan4368
10.1126/science.aan4368 · External reference
Deepconv-dti: prediction of drug-target interactions via deep learning with convolution on protein sequences
10.1371/journal.pcbi.1007129 · 2019 · External reference
On modeling and utilizing chemical compound information with deep learning technologies: a task-oriented approach
2022 · External reference
10.1016/j.csbj.2021.03.004 · Admitted local publication
10.1093/bioinformatics/btv055
10.1093/bioinformatics/btv055 · External reference
10.1016/j.drudis.2022.05.005
10.1016/j.drudis.2022.05.005 · External reference
Unresolved reference
2023 · External reference
Chemical multiverse: an expanded view of chemical space
10.1002/minf.202200116 · 2022 · External reference
Application of belief theory to similarity data fusion for use in analog searching and lead hopping
10.1021/ci7004498 · 2008 · External reference
Recent advances and prospects of computational methods for metabolite identification: a review with emphasis on machine learning approaches
10.1093/bib/bby066 · 2019 · External reference
10.1093/bioinformatics/bty593
10.1093/bioinformatics/bty593 · External reference
10.2174/156802612804910331
10.2174/156802612804910331 · External reference
10.1145/1014052.1014135
10.1145/1014052.1014135 · 2004 · External reference
Data mining and machine learning—towards reducing false positives in intrusion detection
10.1016/j.istr.2005.07.001 · 2005 · External reference
Estimation of the size of drug-like chemical space based on gdb-17 data
10.1007/s10822-013-9672-4 · 2013 · External reference
Unresolved reference
2019 · External reference
Virtual screening in drug discovery-a computational perspective
10.2174/138920307781369427 · 2007 · External reference
10.1093/bioinformatics/btaa858
10.1093/bioinformatics/btaa858 · External reference
Using molecular embeddings in qsar modeling: does it make a difference?
10.1093/bib/bbab365 · 2022 · External reference
10.1038/s41573-019-0050-3
10.1038/s41573-019-0050-3 · External reference
Estimation of adme properties with substructure pattern recognition
10.1021/ci100104j · 2010 · External reference
False positives in the early stages of drug discovery
10.2174/092986710793348545 · 2010 · External reference
10.1038/s41586-020-2374-x
10.1038/s41586-020-2374-x · External reference
10.1126/sciadv.abe4724
10.1126/sciadv.abe4724 · External reference
10.1093/bioinformatics/bty374
10.1093/bioinformatics/bty374 · External reference
10.1016/j.cell.2020.01.021
10.1016/j.cell.2020.01.021 · External reference
Best practices for qsar model development, validation, and exploitation
10.1002/minf.201000061 · 2010 · External reference
Compound–protein interaction prediction with end-to-end learning of neural networks for graphs and sequences
10.1093/bioinformatics/bty535 · 2019 · External reference
Retrosynthetic reaction pathway prediction through neural machine translation of atomic environments
2022 · External reference
Unresolved reference
1996 · External reference
10.1038/s41573-019-0024-5
10.1038/s41573-019-0024-5 · External reference
Introduction of a generally applicable method to estimate retrieval of active molecules for similarity searching using fingerprints
10.1002/cmdc.200700090 · 2007 · External reference
10.1021/ci300607r
10.1021/ci300607r · External reference
Applying data mining techniques to library design, lead generation and lead optimization
10.1016/j.cbpa.2004.04.005 · 2004 · External reference
10.1021/ci400155x
10.1021/ci400155x · External reference
10.1021/acs.jcim.9b00237
10.1021/acs.jcim.9b00237 · External reference
Graph representation learning in bioinformatics: trends, methods and applications
10.1093/bib/bbab340 · 2022 · External reference
10.1016/j.drudis.2020.07.005
10.1016/j.drudis.2020.07.005 · External reference
10.1038/s41587-019-0224-x
10.1038/s41587-019-0224-x · External reference
10.1146/annurev-pharmtox-010919-023324
10.1146/annurev-pharmtox-010919-023324 · External reference